Gaussian 09 GINC-KIMIK2077 CBGUSER 000276286 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 283.0718999999998 0 1 AuxInfo=1/0/N:14,18,13,16,15,12,9,19,17,11,8,10,7,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:27ClClN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3;s8;s4s7;s6s7;s4s8;s9;s9;s5s10;s5s11;s1s13;s14;s2s17s18;s12;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12223.inp" -scrdir="/scratch/" chk=000276286.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 16 17 18 18 17 19 7 8 10 12 15 16 11 26 27 10 11 9 12 13 14 15 16 20 17 21 18 22 23 24 19 19 25 1.7126 1.7117 1.3897 1.3304 1.3926 1.3223 1.3319 1.3689 1.3917 1.0127 1.0072 1.4275 1.4468 1.4802 1.4583 1.4033 1.4055 1.4348 1.4065 1.0981 1.3968 1.0929 1.3961 1.091 1.0973 1.0947 1.4007 1.3986 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 10 15 11 11 26 3 3 10 3 3 9 8 8 13 4 4 7 6 6 7 4 4 8 9 9 17 9 9 18 5 5 10 5 5 11 1 1 13 14 14 19 2 2 17 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 12 16 26 27 27 10 11 11 9 12 12 13 14 14 7 15 15 7 16 16 8 20 20 17 21 21 18 22 22 10 23 23 11 24 24 13 19 19 19 25 25 17 18 18 117.6044 117.6518 119.6987 117.8412 118.3239 114.8714 120.9588 120.6454 118.3945 118.8427 121.28 119.8761 119.8948 119.7625 120.3427 120.5076 120.5044 118.9858 120.9491 121.7156 117.1839 121.9823 118.1396 119.8731 119.1175 120.4603 120.421 120.2016 120.1948 119.5989 121.9083 118.3572 119.7342 123.7906 115.004 121.1992 119.5485 119.9252 120.5263 119.4654 120.4819 120.0525 119.9792 119.6772 120.3435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 8 8 7 7 12 12 10 10 16 16 15 15 26 26 27 27 3 3 11 11 3 3 10 10 3 3 12 12 3 3 9 9 8 8 14 14 8 8 13 13 4 4 7 7 6 6 7 7 9 9 21 21 9 9 22 22 1 1 13 13 14 14 25 25 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 7 7 8 8 10 10 12 12 15 15 16 16 11 11 11 11 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 11 9 12 7 15 8 20 10 23 11 24 7 16 7 16 4 15 4 15 6 16 6 16 13 14 13 14 4 20 4 20 17 21 17 21 18 22 18 22 5 23 5 23 5 24 5 24 1 19 1 19 19 25 19 25 2 18 2 18 2 17 2 17 -1.3704 179.0564 -179.8416 0.5564 -0.2744 179.1826 -0.5475 -179.7284 -0.7302 179.48 -0.3049 -179.4097 14.759 -169.8405 160.3473 -24.2523 1.2718 -178.1933 -179.1456 1.3892 -7.1064 177.2917 173.3097 -2.2922 -49.2819 130.6877 130.3259 -49.7045 0.4261 179.5932 -179.1719 -0.0048 -179.4115 0.9925 0.6191 -178.977 179.586 -1.1953 -0.4445 178.7742 -179.3129 0.4741 0.1523 179.9393 -173.738 5.3135 1.8278 -179.1206 179.7405 -0.3218 -0.6633 179.2744 -0.035 179.8216 -179.2583 0.5982 -0.1115 179.7836 179.951 -0.154 -179.7717 0.333 0.3711 -179.5242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48626 LenC2= 8045 LenP2D= 26060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.64D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00964 0.01553 0.01666 0.01668 0.01740 0.01798 0.01819 0.01849 0.01896 0.01938 0.02007 0.02065 0.02069 0.02079 0.02098 0.02111 0.02113 0.02125 0.02130 0.02161 0.02175 0.02995 0.03446 0.15121 0.15692 0.16000 0.16002 0.16009 0.16019 0.16027 0.16284 0.20547 0.23124 0.23304 0.23424 0.23638 0.24439 0.24521 0.24918 0.24999 0.25018 0.25059 0.25519 0.25796 0.26340 0.28348 0.33912 0.33992 0.34284 0.34433 0.34517 0.34651 0.34736 0.35187 0.35910 0.37672 0.38338 0.40172 0.41838 0.42144 0.43722 0.45353 0.45508 0.45606 0.45803 0.45948 0.46325 0.46697 0.47940 0.49440 0.51299 0.57129 0.58055 0.59996 RFO step: Lambda=-4.81834406D-08. 1 2 3 0.00183399 0.00000149 0.00000000 0.00000087 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.42262 3.41309 2.60261 2.56484 2.62972 2.53661 2.55578 2.59398 2.60244 1.92647 1.91927 2.72777 2.73394 2.80652 2.73920 2.68405 2.68717 2.69671 2.67972 2.06866 2.65212 2.06477 2.66122 2.06656 2.06713 2.07262 2.67132 2.66549 2.06660 2.05536 2.03974 2.08389 2.06017 2.12376 2.09906 2.12854 2.08188 2.07273 2.06317 2.09135 2.12860 2.07952 2.13517 2.06849 2.09402 2.11202 2.07712 2.07414 2.17032 2.03872 2.15720 2.02241 2.10334 2.10704 2.07496 2.10118 2.10601 2.11158 2.06538 2.12788 2.06416 2.09114 2.16602 2.01989 2.09727 2.06976 2.11342 2.10000 2.09766 2.10509 2.08041 2.12121 2.07483 2.08714 0.00115 3.13420 -3.14074 0.01287 0.01035 -3.13842 0.00389 -3.11472 -0.00137 3.14155 -0.00014 -3.13992 -0.01518 3.12382 -3.13523 0.00376 -0.01347 3.13516 3.13663 0.00207 0.00249 -3.13670 3.13580 -0.00338 -0.25516 2.88323 2.87414 -0.27065 -0.01630 3.10128 3.13777 -0.02783 -3.13775 0.00054 0.00692 -3.13797 3.13905 -0.02514 -0.00572 3.11328 -3.13411 0.00613 0.00038 3.14062 -3.13650 0.00320 0.00254 -3.14095 3.13691 -0.00194 -0.00133 -3.14018 -0.00047 3.13538 -3.12005 0.01579 0.00034 3.14004 3.13912 -0.00436 -3.13789 0.00555 0.00937 -3.13037 0.00003 0.00005 -0.00004 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00021 -0.00005 0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 0.00003 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00011 0.00000 -0.00002 0.00004 0.00002 0.00002 -0.00005 0.00000 0.00007 0.00000 -0.00002 0.00002 -0.00008 -0.00003 0.00011 -0.00004 0.00005 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00009 0.00010 -0.00006 -0.00001 0.00007 0.00005 0.00000 -0.00005 -0.00004 -0.00005 0.00008 0.00001 0.00001 -0.00002 -0.00007 0.00003 0.00005 -0.00008 0.00001 0.00007 0.00003 -0.00008 0.00005 0.00002 0.00000 -0.00015 -0.00005 -0.00006 -0.00011 0.00002 -0.00008 0.00012 -0.00006 -0.00010 0.00015 0.00019 -0.00006 -0.00078 -0.00103 0.00004 0.00009 0.00006 0.00011 -0.00029 -0.00006 -0.00031 -0.00008 0.00143 0.00132 0.00133 0.00121 0.00003 0.00013 0.00014 0.00024 -0.00003 -0.00003 0.00008 0.00008 -0.00004 0.00009 -0.00015 -0.00002 -0.00008 0.00010 -0.00013 0.00006 0.00032 0.00007 0.00008 -0.00017 0.00007 0.00005 0.00007 0.00005 0.00009 0.00011 -0.00004 -0.00002 0.00001 -0.00013 0.00003 -0.00011 -0.00010 0.00004 -0.00012 0.00003 0.00001 0.00003 -0.00005 0.00003 -0.00002 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00005 0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00008 0.00001 -0.00001 0.00009 0.00005 0.00004 0.00006 -0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00011 0.00010 0.00004 -0.00002 -0.00002 -0.00005 0.00001 0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00009 0.00005 -0.00005 -0.00006 0.00011 0.00006 -0.00002 -0.00004 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00005 -0.00008 0.00002 0.00006 0.00001 -0.00004 0.00004 -0.00007 0.00016 0.00002 -0.00019 0.00003 0.00016 -0.00030 0.00014 -0.00017 0.00014 0.00013 -0.00010 -0.00009 0.00006 0.00008 0.00023 0.00016 0.00004 -0.00007 -0.00020 0.00006 -0.00008 0.00029 0.00015 0.00102 0.00124 0.00122 0.00145 0.00039 -0.00006 0.00018 -0.00027 0.00002 0.00004 -0.00020 -0.00017 -0.00001 0.00001 0.00021 0.00023 0.00008 -0.00023 0.00021 -0.00011 -0.00027 -0.00003 -0.00012 0.00011 0.00010 0.00004 0.00007 0.00001 -0.00007 0.00002 -0.00009 0.00000 -0.00017 0.00005 -0.00011 0.00011 0.00011 -0.00009 0.00003 -0.00018 0.00019 0.00024 -0.00010 0.00006 0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00006 0.00008 0.00004 -0.00003 0.00007 -0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00019 0.00001 -0.00003 0.00013 0.00007 0.00006 0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00007 -0.00014 0.00021 0.00000 0.00003 -0.00002 -0.00007 0.00002 0.00005 0.00001 0.00001 -0.00003 0.00002 -0.00017 0.00015 -0.00011 -0.00007 0.00018 0.00011 -0.00002 -0.00008 -0.00007 -0.00005 0.00012 0.00000 0.00000 0.00000 -0.00012 0.00002 0.00009 -0.00015 0.00003 0.00013 0.00004 -0.00012 0.00008 -0.00006 0.00016 -0.00013 -0.00023 -0.00003 0.00005 -0.00027 0.00006 -0.00005 0.00008 0.00003 0.00005 0.00010 0.00000 -0.00071 -0.00081 0.00020 0.00013 -0.00002 -0.00009 -0.00023 -0.00014 -0.00002 0.00007 0.00245 0.00256 0.00255 0.00266 0.00042 0.00007 0.00032 -0.00003 -0.00001 0.00001 -0.00012 -0.00009 -0.00005 0.00011 0.00006 0.00021 0.00001 -0.00013 0.00008 -0.00005 0.00006 0.00004 -0.00004 -0.00006 0.00017 0.00009 0.00014 0.00006 0.00003 0.00013 -0.00013 -0.00003 -0.00015 -0.00008 -0.00007 0.00000 0.00001 -0.00005 -0.00008 -0.00015 3.42282 3.41333 2.60251 2.56490 2.62973 2.53659 2.55576 2.59394 2.60244 1.92645 1.91926 2.72771 2.73402 2.80656 2.73917 2.68412 2.68714 2.69671 2.67969 2.06866 2.65210 2.06473 2.66123 2.06655 2.06712 2.07263 2.67112 2.66549 2.06656 2.05549 2.03981 2.08395 2.06018 2.12372 2.09910 2.12854 2.08190 2.07272 2.06310 2.09121 2.12881 2.07952 2.13520 2.06846 2.09395 2.11204 2.07717 2.07415 2.17034 2.03869 2.15722 2.02224 2.10349 2.10693 2.07489 2.10136 2.10612 2.11156 2.06530 2.12781 2.06412 2.09126 2.16602 2.01988 2.09728 2.06965 2.11344 2.10010 2.09751 2.10512 2.08054 2.12125 2.07471 2.08722 0.00110 3.13436 -3.14088 0.01264 0.01032 -3.13837 0.00362 -3.11465 -0.00142 -3.14155 -0.00011 -3.13987 -0.01507 3.12382 -3.13593 0.00296 -0.01327 3.13528 3.13661 0.00197 0.00225 -3.13684 3.13578 -0.00331 -0.25271 2.88579 2.87669 -0.26799 -0.01588 3.10135 3.13809 -0.02786 -3.13776 0.00056 0.00680 -3.13806 3.13901 -0.02503 -0.00566 3.11349 -3.13410 0.00600 0.00046 3.14057 -3.13645 0.00323 0.00250 -3.14101 3.13708 -0.00185 -0.00119 -3.14012 -0.00044 3.13550 -3.12018 0.01577 0.00019 3.13995 3.13905 -0.00437 -3.13787 0.00550 0.00929 -3.13053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.008703 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.092167e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 16 17 18 18 17 19 7 8 10 12 15 16 11 26 27 10 11 9 12 13 14 15 16 20 17 21 18 22 23 24 19 19 25 1.8112 1.8061 1.3772 1.3573 1.3916 1.3423 1.3525 1.3727 1.3772 1.0194 1.0156 1.4435 1.4467 1.4851 1.4495 1.4203 1.422 1.427 1.418 1.0947 1.4034 1.0926 1.4083 1.0936 1.0939 1.0968 1.4136 1.4105 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 10 15 11 11 26 3 3 10 3 3 9 8 8 13 4 4 7 6 6 7 4 4 8 9 9 17 9 9 18 5 5 10 5 5 11 1 1 13 14 14 19 2 2 17 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 12 16 26 27 27 10 11 11 9 12 12 13 14 14 7 15 15 7 16 16 8 20 20 17 21 21 18 22 22 10 23 23 11 24 24 13 19 19 19 25 25 17 18 18 117.7633 116.8686 119.3983 118.039 121.6824 120.267 121.9566 119.2832 118.7585 118.2109 119.8254 121.96 119.1479 122.3364 118.5155 119.9786 121.0101 119.0101 118.8394 124.3504 116.8101 123.5986 115.8758 120.5124 120.7243 118.8866 120.3888 120.6657 120.9845 118.3375 121.9187 118.2679 119.8134 124.104 115.731 120.165 118.5887 121.0898 120.3213 120.1872 120.613 119.199 121.5364 118.8792 119.5843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 7 7 12 12 10 10 16 16 15 15 26 26 27 27 3 3 11 11 3 3 10 10 3 3 12 12 3 3 9 9 8 8 14 14 8 8 13 13 4 4 7 7 6 6 7 7 9 9 21 21 9 9 22 22 1 1 13 13 14 14 25 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 7 7 8 8 10 10 12 12 15 15 16 16 11 11 11 11 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 11 9 12 7 15 8 20 10 23 11 24 7 16 7 16 4 15 4 15 6 16 6 16 13 14 13 14 4 20 4 20 17 21 17 21 18 22 18 22 5 23 5 23 5 24 5 24 1 19 1 19 19 25 19 25 2 18 2 18 2 17 2 0.0662 179.5764 -179.9512 0.7374 0.593 -179.8182 0.2229 -178.46 -0.0788 -180.0025 -0.0082 -179.9042 -0.8695 178.9815 -179.6353 0.2156 -0.7718 179.6312 179.7155 0.1185 0.1424 -179.7197 179.6683 -0.1938 -14.6199 165.1969 164.676 -15.5072 -0.9342 177.6903 179.781 -1.5944 -179.7797 0.0311 0.3965 -179.7926 179.8545 -1.4402 -0.3276 178.3777 -179.5712 0.3513 0.0215 179.9441 -179.7084 0.1833 0.1453 -179.963 179.7318 -0.1112 -0.0761 -179.9192 -0.0268 179.6439 -178.7657 0.9049 0.0195 179.9109 179.8586 -0.25 -179.7876 0.3181 0.5371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.0718999999998 AuxInfo=1/0/N:14,18,13,16,15,12,9,19,17,11,8,10,7,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:27ClClN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3;s8;s4s7;s6s7;s4s8;s9;s9;s5s10;s5s11;s1s13;s14;s2s17s18;s12;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110365 0.000000 5.506131 6.733908 0.000000 7.445038 8.130377 2.849508 0.000000 9.533538 10.900554 4.222355 3.678201 0.000000 7.218742 8.927029 2.874722 4.913833 3.712242 0.000000 6.813210 8.100142 1.389698 2.448595 2.833048 2.470066 0.000000 5.184724 5.982957 1.330445 2.432650 4.975720 4.201716 2.326969 0.000000 3.990728 4.502821 2.420960 3.764408 6.429815 5.124561 3.690366 1.480187 0.000000 7.680458 8.722012 2.451546 1.392627 2.419269 3.748649 1.427512 2.741042 4.220504 0.000000 7.551550 9.102104 2.464602 3.752314 2.448258 1.391725 1.446814 3.660844 4.885485 2.468880 0.000000 6.308847 6.819519 2.431348 1.322307 4.742016 5.072127 2.731622 1.458290 2.543229 2.323178 4.176771 0.000000 2.691310 4.000982 2.991434 4.807513 7.097970 5.289104 4.324789 2.496103 1.403251 5.080069 5.301921 3.676229 0.000000 4.505551 3.988253 3.556925 4.361999 7.346748 6.220615 4.721669 2.496393 1.405535 5.054883 5.960330 3.086599 2.436669 0.000000 9.024046 10.156304 3.746754 2.454954 1.331871 4.198299 2.466115 4.174533 5.654389 1.434847 2.811068 3.643373 6.471345 6.465880 0.000000 8.882439 10.434041 3.716290 4.160734 1.368917 2.444049 2.435360 4.761474 6.106116 2.768684 1.406535 4.938817 6.600132 7.128926 2.335466 0.000000 1.712576 2.699630 4.334167 6.063617 8.485369 6.494257 5.693810 3.771376 2.414021 6.437850 6.634290 4.845745 1.396751 2.792988 7.843759 7.960746 0.000000 4.001773 2.693858 4.746708 5.724036 8.696824 7.273213 6.004329 3.779929 2.428728 6.422791 7.172877 4.424566 2.816722 1.396072 7.843038 8.405617 2.428477 0.000000 2.699670 1.711722 5.055340 6.448728 9.197300 7.388903 6.408438 4.271254 2.791109 7.010629 7.459626 5.148810 2.429054 2.413747 8.444864 8.767909 1.400690 1.398640 0.000000 6.398909 6.527323 3.410802 2.079421 5.715550 6.143902 3.829386 2.219841 2.762494 3.321303 5.274845 1.098117 3.923978 2.901995 4.531065 6.008669 4.876232 4.111073 4.953446 0.000000 2.847859 4.865536 2.816276 4.865385 6.696529 4.744017 4.028339 2.716612 2.172218 4.908718 4.825444 3.932531 1.092923 3.429094 6.208286 6.106139 2.165946 3.909587 3.420851 4.374393 0.000000 5.596491 4.848695 3.803599 4.045530 7.151896 6.441240 4.748839 2.710783 2.169878 4.856422 6.032746 2.888521 3.425148 1.091028 6.192573 7.078619 3.883941 2.154996 3.401892 2.590771 4.330813 0.000000 9.776174 10.758198 4.641043 2.697332 2.089542 5.294443 3.461217 4.841313 6.295310 2.196494 3.908167 4.010722 7.195629 6.984116 1.097285 3.324150 8.540284 8.367285 9.057140 4.707856 7.000366 6.603441 0.000000 9.595986 11.277888 4.635996 5.252425 2.083050 2.718290 3.447333 5.765790 7.053768 3.861366 2.184467 6.023012 7.450931 8.099629 3.290234 1.094693 8.783961 9.340839 9.642219 7.097991 6.886300 8.078304 4.169560 0.000000 4.862450 2.845064 5.664804 6.391656 9.474776 8.175453 6.862066 4.659815 3.421471 7.181735 8.049857 5.124131 3.908532 2.165080 8.572044 9.245445 3.417261 1.091841 2.162829 4.671261 5.001372 2.488843 9.025291 10.191645 0.000000 6.281346 8.036099 2.523233 5.025766 4.511445 1.012736 2.645408 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1.31248 1.40045 1.42028 1.45275 1.46436 1.52842 5.83740 5.84409 5.87384 5.87641 5.90442 5.93926 8.77038 8.95056 22.24706 22.33402 22.46986 22.53757 22.55739 22.57425 22.60382 22.60560 22.64158 22.66156 22.67920 22.70015 22.77317 31.47205 31.50235 31.51765 31.54318 217.67938 217.87929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72584 -100.72507 -14.03619 -14.03285 -14.02742 -14.00754 -9.98467 -9.98424 -9.97784 -9.97543 -9.96974 -9.96574 -9.96314 -9.94429 -9.93910 -9.93884 -9.93837 -9.93537 -9.93520 -9.20709 -9.20634 -7.03258 -7.03185 -7.01902 -7.01823 -7.01803 -7.01729 -0.93161 -0.88126 -0.87331 -0.86737 -0.84909 -0.81862 -0.79805 -0.74703 -0.70488 -0.69792 -0.69117 -0.63272 -0.62417 -0.58865 -0.57546 -0.56353 -0.52032 -0.51215 -0.50043 -0.48866 -0.46490 -0.45551 -0.44971 -0.43962 -0.42146 -0.41678 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22404 0.97453 1.00953 1.09147 0.91854 1.79977 1.79071 1.79841 0.22693 0.22792 0.22756 0.89282 0.77489 0.86973 0.84608 0.68361 0.86007 0.74382 1.22404 0.97451 1.00961 1.09137 0.91793 1.78282 1.80341 1.80265 0.22830 0.22686 0.22721 0.67737 0.93669 0.92367 0.50524 0.93293 0.94173 1.15972 0.83028 0.88322 0.76575 0.96643 1.11392 0.85323 -0.06320 0.24206 0.27256 1.15978 0.83023 0.89225 0.76516 0.98543 1.10177 0.82754 -0.09131 0.23144 0.26819 1.15975 0.83037 0.89225 0.72056 1.18586 0.92524 0.81872 0.28194 -0.08946 0.25088 1.15910 0.83127 0.82280 0.76838 1.00191 0.96334 1.17724 0.19193 0.18982 0.51518 1.17428 0.81399 0.76242 0.34291 0.86401 0.92154 0.82499 0.02302 0.02820 0.20757 1.17436 0.81391 0.76853 0.42771 0.92507 0.88464 0.77468 -0.14005 0.06187 0.22397 1.17430 0.81382 0.75528 0.43833 0.90863 0.89061 0.82800 -0.12738 -0.14035 0.05600 1.17434 0.81389 0.76579 0.38187 0.93298 0.86688 0.79859 -0.11452 0.09940 0.20618 1.17439 0.81389 0.76585 0.36340 0.94414 0.84629 0.78484 -0.11810 0.01870 0.14252 1.17439 0.81404 0.76852 0.52655 0.89894 0.92715 0.76759 0.16707 0.19995 0.20387 1.17434 0.81393 0.75127 0.54167 0.90818 0.89204 0.82901 0.06843 0.18358 0.21676 1.17435 0.81400 0.75228 0.54921 0.92180 0.88813 0.82095 0.08847 0.19676 0.19737 1.17434 0.81408 0.76083 0.54010 0.89300 0.92057 0.79402 0.17547 0.14443 0.20925 1.17430 0.81417 0.75404 0.51589 0.91351 0.88634 0.82132 0.16588 0.17558 0.23922 1.17432 0.81388 0.74575 0.62340 0.93432 0.83070 0.84965 -0.00623 0.00655 0.13191 1.17436 0.81405 0.75322 0.50679 0.93053 0.87638 0.82160 0.03018 0.10771 0.18449 1.17432 0.81391 0.74761 0.62254 0.80653 0.92500 0.88106 -0.05457 0.07646 0.15488 0.51365 0.22278 0.50942 0.21100 0.51587 0.22582 0.51137 0.22303 0.51545 0.23870 0.51199 0.22614 0.49153 0.17975 0.50170 0.19524 1.5027 1.5855 0.8689 2.3509 -145.3977 -109.2067 -124.5288 -17.2689 0.8248 -2.0472 -19.0200 17.1710 1.8489 -17.2689 0.8248 -2.0472 -144.6952 6.0944 25.8635 -93.1348 4.5020 33.3024 -60.9555 -17.8902 24.7477 -11.4852 -10204.8141 -1254.3768 -430.2586 -329.1607 119.6065 -293.0730 48.9724 131.1004 20.4259 -1620.2239 -1646.0691 -303.0570 17.9441 28.0536 -39.2462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.0718999999998 AuxInfo=1/0/N:14,18,13,16,15,12,9,19,17,11,8,10,7,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:27ClClN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3;s8;s4s7;s6s7;s4s8;s9;s9;s5s10;s5s11;s1s13;s14;s2s17s18;s12;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293554 0.000000 5.343414 6.865374 0.000000 7.710372 8.351992 2.868040 0.000000 9.433566 11.052235 4.221604 3.694955 0.000000 6.516858 8.884091 2.784668 4.885690 3.736169 0.000000 6.661685 8.225925 1.377240 2.455108 2.844436 2.431395 0.000000 5.267735 6.133555 1.357257 2.460962 5.007842 4.141633 2.341029 0.000000 4.108309 4.648628 2.439989 3.811357 6.459811 5.035201 3.698986 1.485147 0.000000 7.753598 8.907098 2.466743 1.391588 2.430314 3.739050 1.443475 2.773575 4.258592 0.000000 7.186929 9.177461 2.437010 3.762401 2.465338 1.377154 1.446740 3.667203 4.876633 2.487197 0.000000 6.592422 7.023971 2.429041 1.342317 4.759849 5.005253 2.720058 1.449522 2.566281 2.329541 4.166012 0.000000 2.771762 4.119757 2.835884 4.955192 7.047907 4.852319 4.207511 2.505565 1.420337 5.114284 5.077886 3.829123 0.000000 4.627464 4.096201 3.740244 4.367701 7.494867 6.410724 4.877269 2.546945 1.421987 5.150528 6.155567 3.030955 2.442908 0.000000 9.070524 10.332060 3.747623 2.453388 1.352459 4.208793 2.473457 4.198904 5.684037 1.427035 2.831663 3.651083 6.492871 6.558075 0.000000 8.599053 10.536461 3.701730 4.172174 1.372675 2.472088 2.440193 4.780847 6.115239 2.780814 1.418045 4.940952 6.444902 7.313535 2.352870 0.000000 1.811173 2.816232 4.234311 6.223862 8.450186 6.092591 5.608499 3.801497 2.454353 6.489521 6.438900 5.007704 1.403441 2.816559 7.881065 7.822419 0.000000 4.121738 2.777125 4.889754 5.772332 8.830567 7.396289 6.130753 3.833271 2.459254 6.522732 7.322006 4.432733 2.818550 1.408259 7.939490 8.555780 2.440618 0.000000 2.814742 1.806129 5.093454 6.574436 9.258103 7.266760 6.442121 4.327526 2.842758 7.101080 7.449198 5.258420 2.443576 2.443428 8.525938 8.784357 1.413601 1.410514 0.000000 6.869230 6.789869 3.417512 2.069475 5.718705 6.076319 3.814416 2.216019 2.809549 3.309537 5.260280 1.094686 4.192310 2.737672 4.518826 6.001689 5.161476 4.075321 5.121315 0.000000 2.896229 4.987492 2.475720 5.035774 6.548789 3.962772 3.770492 2.693126 2.170388 4.899562 4.383925 4.116893 1.092632 3.430505 6.184692 5.784906 2.171388 3.911165 3.435902 4.708486 0.000000 5.720681 4.931035 4.116316 3.996476 7.414311 6.872875 5.036853 2.797543 2.195236 5.005820 6.412641 2.733657 3.444922 1.093577 6.344386 7.428952 3.909649 2.154323 3.422151 2.115899 4.348720 0.000000 9.933268 10.961436 4.645592 2.698839 2.104046 5.302509 3.467622 4.868935 6.334098 2.187506 3.925364 4.029293 7.280034 7.040025 1.093878 3.337118 8.640617 8.444361 9.163258 4.703419 7.076342 6.670459 0.000000 9.198711 11.346285 4.611529 5.267086 2.096283 2.752709 3.447983 5.778088 7.050129 3.876251 2.185593 6.023642 7.243720 8.296838 3.317649 1.096782 8.587114 9.495544 9.630110 7.090875 6.485492 8.465973 4.195954 0.000000 4.980359 2.885264 5.865436 6.413695 9.664027 8.433240 7.047621 4.722663 3.452900 7.301553 8.292784 5.095855 3.912064 2.178914 8.693349 9.480611 3.427711 1.093596 2.165765 4.541279 5.004688 2.484379 9.103776 10.449028 0.000000 5.509818 7.934244 2.387560 4.950312 4.527283 1.019444 2.580566 3.694474 4.338972 4.014352 2.062939 4.791882 3.970100 5.733794 4.770460 3.368050 5.146437 6.604862 6.364387 5.803958 3.034884 6.316281 5.851363 3.760209 7.664022 0.000000 7.134662 9.687519 3.799433 5.802380 4.094407 1.015631 3.368596 5.156593 6.012883 4.577401 2.096965 6.001096 5.728448 7.395568 4.823234 2.727980 6.900233 8.338164 8.129145 7.078497 4.777332 7.878851 5.899481 2.587136 9.385448 1.764794 0.000000 0.7784667 0.1369421 0.1170344 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 211 211 211 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48626 LenC2= 8034 LenP2D= 25980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.06D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1637.95035227243 -1637.98080084688 -0.030448574451 -1638.13376505028 -0.152964203399 -1638.14646143313 -0.012696382847 -1638.17561533357 -0.029153900442 -1638.17711988234 -0.001504548773 -1638.17729063237 -0.000170750028 -1638.17730883014 -0.000018197768 -1638.17731502909 -0.000006198951 -1638.17734631695 -0.000031287853 -1638.17734587311 0.000000443832 -1638.17734635306 -0.000000479942 -1638.17734660452 -0.000000251467 -1638.17734665428 -0.000000049753 -1638.17734665557 -0.000000001294 -1638.17734665566 -0.000000000087 -1638.17734665570 -0.000000000045 -1638.17734665570 0.000000000002 -1638.17734666 18 1.632977237543e+03 -6.833100056382e+03 2.073781911125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.91208000e-01 6.23778245e-01 3.41845508e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019172249 0.038655054 -0.023073846 0.048591711 0.000976865 0.004815843 -0.014626455 0.017613416 0.003210081 -0.016572948 -0.006457658 -0.003014454 -0.012282003 0.008425927 0.000512294 0.003781868 -0.006452940 -0.011509059 0.004237066 0.007291692 0.001376003 0.007695927 -0.015110934 -0.003443585 -0.011626933 -0.000919186 -0.000984392 -0.007318132 -0.007723850 -0.003570411 0.007002240 0.004876649 0.008774992 0.014103429 0.006293348 0.005494012 -0.003189166 0.003085150 0.000325321 -0.001830894 -0.007957297 0.001150016 0.010977071 -0.014401682 -0.003584379 -0.005737023 -0.002344372 -0.001336689 -0.017949509 -0.019810370 0.011173165 0.001123191 -0.006334843 0.004510550 -0.026956932 -0.005957983 0.000767726 -0.001135146 0.001105841 -0.000323158 -0.000286102 -0.000045252 -0.000132778 -0.001291426 -0.001858554 0.001151650 0.001722367 0.001011551 0.000724691 0.000756521 0.002191002 0.001000706 0.001606244 -0.000158960 0.000600155 0.009432855 -0.003810476 0.002159050 -0.009400071 0.007817864 0.003226498 0.048591711 0.010845500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1638.19490038430 -1638.19491775764 -0.000017373339 -1638.19491779384 -0.000000036201 -1638.19491785326 -0.000000059411 -1638.19491790687 -0.000000053617 -1638.19491791033 -0.000000003459 -1638.19491791052 -0.000000000193 -1638.19491791057 -0.000000000044 -1638.19491791062 -0.000000000056 -1638.19491791 9 1.632244220344e+03 -6.803727070626e+03 2.059522972269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725417 -100.722776 -14.039197 -14.035659 -14.032325 -14.010879 -9.996772 -9.995672 -9.983779 -9.978474 -9.971178 -9.967856 -9.964376 -9.954974 -9.946976 -9.944129 -9.942626 -9.941234 -9.935744 -9.204320 -9.201686 -7.030428 -7.027825 -7.016369 -7.015584 -7.013656 -7.013012 -0.928721 -0.878174 -0.866747 -0.850673 -0.845411 -0.795426 -0.790190 -0.746126 -0.705980 -0.696277 -0.694376 -0.637383 -0.625519 -0.587566 -0.573612 -0.567896 -0.524365 -0.511293 -0.503725 -0.489092 -0.461959 -0.450623 -0.449490 -0.438385 -0.421072 -0.418378 -0.414588 -0.409102 -0.391194 -0.389030 -0.368154 -0.361073 -0.354515 -0.349052 -0.338981 -0.315499 -0.314103 -0.296417 -0.293627 -0.277732 -0.273229 -0.271860 -0.249800 -0.235503 -0.223860 -0.207824 -0.196487 -0.127314 -0.094964 -0.071751 -0.057016 -0.054538 -0.030288 0.001234 0.011490 0.043686 0.073609 0.076758 0.088976 0.105410 0.106884 0.112996 0.131221 0.142726 0.146779 0.152440 0.155128 0.180204 0.186439 0.191051 0.199113 0.206715 0.210593 0.227264 0.232187 0.235036 0.253485 0.255230 0.261378 0.274021 0.278233 0.283415 0.286362 0.296363 0.300248 0.308437 0.318136 0.323709 0.328076 0.333874 0.335941 0.342517 0.350987 0.355172 0.363646 0.365590 0.375239 0.379473 0.383156 0.391856 0.395109 0.399822 0.407667 0.417918 0.422590 0.438904 0.447467 0.454055 0.462835 0.477060 0.483932 0.489615 0.506618 0.512988 0.523609 0.535897 0.557345 0.564640 0.584433 0.592191 0.598901 0.605663 0.626860 0.635338 0.636158 0.644003 0.655769 0.667381 0.669338 0.685642 0.699888 0.705192 0.715486 0.719430 0.744437 0.758936 0.776092 0.804660 0.840944 0.848130 0.866464 0.885862 0.912255 0.924404 0.930226 0.957568 0.960951 0.968379 0.992625 0.997559 1.011054 1.060396 1.076803 1.101784 1.111633 1.137082 1.142706 1.175375 1.196993 1.222220 1.263305 1.274488 1.326624 1.403545 1.411488 1.457407 1.479335 1.527765 5.838531 5.840752 5.874695 5.880754 5.903297 5.940137 8.739704 8.890212 22.238262 22.339920 22.455648 22.530381 22.556555 22.573114 22.594995 22.602930 22.640238 22.666324 22.678532 22.693542 22.755273 31.470598 31.500874 31.524185 31.542080 217.636237 217.803316 137.016858 137.016855 22.045138 22.045704 22.046391 22.046875 15.955868 15.955441 15.954320 15.954838 15.952904 15.953674 15.952746 15.953589 15.954431 15.954297 15.953145 15.954819 15.953966 21.398270 21.398268 20.478765 20.478747 20.497716 20.498266 20.497786 20.498171 1.772296 1.845123 1.981766 1.923357 2.061947 2.688480 2.100665 1.893048 1.891937 1.854051 2.011151 1.867522 1.682135 1.582096 1.649557 1.756398 1.545508 1.476863 1.477156 1.486767 1.599877 1.467292 1.655707 1.653031 1.654176 1.102734 1.398401 1.572186 1.608257 1.106202 1.722491 1.208759 1.604225 1.545040 1.364391 1.666251 1.781176 2.281331 1.579765 2.516859 1.558844 1.888171 1.594651 1.704378 1.902034 1.940394 1.529817 1.770902 1.577620 1.499789 2.642629 1.784729 1.742994 2.938209 1.944906 1.422941 1.745797 1.428874 1.367503 1.189922 1.667941 1.959650 1.492515 1.396580 1.487758 1.447033 1.697051 1.539805 1.799652 1.389404 1.815285 1.659423 1.524646 1.100990 1.531737 1.310686 1.307856 1.390295 1.789268 1.564680 1.752600 1.687212 1.539603 1.481061 1.502817 1.598750 1.399405 1.787668 1.436281 2.020829 1.651531 2.014836 2.033067 1.968253 1.754434 2.011375 2.133889 1.709094 2.211465 1.717598 1.774739 2.438262 1.866642 2.472573 2.112590 2.716486 1.689032 2.617104 2.678154 1.776070 1.741868 2.423264 2.729594 2.543724 1.798294 2.329711 2.704379 2.786206 2.256092 2.842917 3.318344 2.652806 2.807640 2.844250 2.456081 2.202600 3.021608 2.228790 2.652500 2.399341 2.949362 2.223525 2.545104 2.312410 2.201545 2.261915 2.605254 2.513553 2.731669 2.821000 2.710233 2.840020 2.737061 2.848975 2.681895 2.923792 2.940469 2.756218 2.703325 3.046954 2.865705 3.059323 2.930121 3.133105 3.314321 2.858864 2.733681 3.624613 2.974118 3.079001 2.818685 2.715530 2.843408 3.417877 3.306288 3.784065 3.913827 4.065390 16.524806 16.519208 16.515072 16.577790 16.579193 16.511482 34.836810 34.910015 57.410482 57.415334 57.414123 57.406245 57.406385 57.408098 57.399232 57.404574 57.397265 57.394429 57.395089 57.384533 57.382389 80.071133 80.068921 80.067445 80.067271 561.863628 562.045861 1.632244220344D+03 PT3126.200S 2018-03-19T10:18:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl N N N N C C C C C C C C C C C C C H H H H H H H H 0.039571 0.049858 -0.023978 0.029516 0.023893 -0.620995 0.037069 0.085298 0.402759 0.074614 0.264084 -0.448066 -0.379211 -0.403325 -0.426103 -0.460249 -0.104245 -0.199302 -0.147743 0.263564 0.279582 0.258318 0.265591 0.245848 0.261874 0.328720 0.303057 0.00000 -14.01088 -9.99677 -9.99567 -9.98378 -9.97847 -9.97118 -9.96786 -9.96438 -9.95497 -9.94698 -9.94413 -9.94263 -9.94123 -9.93574 -9.20432 -9.20169 -7.03043 -7.02783 -7.01637 -7.01558 -7.01366 -7.01301 -0.92872 -0.87817 -0.86675 -0.85067 -0.84541 -0.79543 -0.79019 -0.74613 -0.70598 -0.69628 -0.69438 -0.63738 -0.62552 -0.58757 -0.57361 -0.56790 -0.52436 -0.51129 -0.50372 -0.48909 -0.46196 -0.45062 -0.44949 -0.43838 -0.42107 -0.41838 -0.41459 -0.40910 -0.39119 -0.38903 -0.36815 -0.36107 -0.35452 -0.34905 -0.33898 -0.31550 -0.31410 -0.29642 -0.29363 -0.27773 -0.27323 -0.27186 -0.24980 -0.23550 -0.22386 -0.20782 -0.19649 -0.12731 -0.09496 -0.07175 -0.05702 -0.05454 -0.03029 0.00123 0.01149 0.04369 0.07361 0.07676 0.08898 0.10541 0.10688 0.11300 0.13122 0.14273 0.14678 0.15244 0.15513 0.18020 0.18644 0.19105 0.19911 0.20671 0.21059 0.22726 0.23219 0.23504 0.25348 0.25523 0.26138 0.27402 0.27823 0.28342 0.28636 0.29636 0.30025 0.30844 0.31814 0.32371 0.32808 0.33387 0.33594 0.34252 0.35099 0.35517 0.36365 0.36559 0.37524 0.37947 0.38316 0.39186 0.39511 0.39982 0.40767 0.41792 0.42259 0.43890 0.44747 0.45405 0.46284 0.47706 0.48393 0.48961 0.50662 0.51299 0.52361 0.53590 0.55734 0.56464 0.58443 0.59219 0.59890 0.60566 0.62686 0.63534 0.63616 0.64400 0.65577 0.66738 0.66934 0.68564 0.69989 0.70519 0.71549 0.71943 0.74444 0.75894 0.77609 0.80466 0.84094 0.84813 0.86646 0.88586 0.91225 0.92440 0.93023 0.95757 0.96095 0.96838 0.99263 0.99756 1.01105 1.06040 1.07680 1.10178 1.11163 1.13708 1.14271 1.17537 1.19699 1.22222 1.26331 1.27449 1.32662 1.40354 1.41149 1.45741 1.47934 1.52776 5.83853 5.84075 5.87469 5.88075 5.90330 5.94014 8.73970 8.89021 22.23826 22.33992 22.45565 22.53038 22.55655 22.57311 22.59500 22.60293 22.64024 22.66632 22.67853 22.69354 22.75527 31.47060 31.50087 31.52418 31.54208 217.63624 217.80332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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-0.01054 0.00184 -0.03223 0.00504 -0.00702 -0.01036 -0.00901 -0.01876 -0.00137 0.00150 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22400 0.97487 1.00983 1.09301 0.92332 1.80106 1.78414 1.80209 0.22719 0.22877 0.22774 0.90469 0.68664 0.91085 0.90199 0.60278 0.96218 0.74384 1.22400 0.97487 1.00987 1.09380 0.92157 1.78125 1.80368 1.80234 0.22892 0.22694 0.22768 0.65062 0.93876 0.91440 0.54293 0.94464 0.96376 1.15971 0.83030 0.87963 0.77551 0.97122 1.12370 0.83699 -0.04709 0.25462 0.28470 1.15983 0.83018 0.89410 0.78424 0.97684 1.12297 0.79740 -0.07737 0.22282 0.27016 1.15980 0.83033 0.89418 0.73653 1.17986 0.92775 0.80274 0.28912 -0.11042 0.28091 1.15902 0.83139 0.81389 0.75551 0.99839 0.96086 1.19979 0.21933 0.18185 0.53154 1.17428 0.81398 0.76274 0.35340 0.86407 0.93218 0.81246 0.00924 0.00222 0.22827 1.17438 0.81394 0.76792 0.41137 0.91588 0.88597 0.77131 -0.13414 0.05961 0.21869 1.17435 0.81382 0.75472 0.47163 0.90293 0.91617 0.78781 -0.11512 -0.27671 0.20202 1.17434 0.81389 0.76627 0.38502 0.93583 0.86932 0.78961 -0.11769 0.09357 0.21799 1.17439 0.81390 0.76598 0.35232 0.94187 0.85339 0.77875 -0.13998 -0.02547 0.18337 1.17438 0.81405 0.76632 0.52179 0.89075 0.94622 0.75622 0.14788 0.19417 0.21331 1.17435 0.81394 0.75224 0.54916 0.91217 0.94256 0.76585 0.03822 0.17908 0.20873 1.17436 0.81401 0.75159 0.56181 0.91447 0.93574 0.76727 0.05682 0.14798 0.23232 1.17435 0.81410 0.75969 0.54255 0.89473 0.92500 0.78417 0.17258 0.13673 0.21985 1.17430 0.81418 0.75316 0.51691 0.90445 0.89445 0.81613 0.16752 0.16731 0.24723 1.17445 0.81390 0.73865 0.69626 0.92731 0.78371 0.83778 -0.04628 -0.08078 0.23752 1.17438 0.81405 0.75343 0.52430 0.93110 0.91184 0.77402 0.05173 0.05608 0.22365 1.17446 0.81393 0.74397 0.66957 0.76895 0.93791 0.83750 -0.05156 -0.02245 0.23405 0.51688 0.24188 0.50686 0.20538 0.51559 0.24784 0.51231 0.21936 0.51469 0.24547 0.51027 0.22766 0.48329 0.17613 0.49264 0.19140 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl N N N N C C C C C C C C C C C C C H H H H H H H H -0.008987 0.006131 -0.069287 0.018812 0.009188 -0.651576 0.047148 0.115082 0.368384 0.071844 0.301494 -0.425075 -0.336299 -0.356385 -0.423739 -0.455648 -0.082518 -0.214570 -0.106327 0.241239 0.287760 0.236565 0.268333 0.239831 0.262072 0.340574 0.315955 0.00000 4.86902646e-01 4.81234159e-01 2.36400967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2376 1.2232 0.6009 1.8409 -147.9856 -107.7053 -126.3192 -20.3710 -0.3285 0.0250 -20.6489 19.6314 1.0175 -20.3710 -0.3285 0.0250 -139.9678 -17.1491 -9.5273 -89.3308 -14.8012 6.8962 -66.4175 -21.3697 6.7111 -7.4080 -10327.4566 -1552.2678 -164.1724 -461.6249 -32.9168 -425.8665 23.0717 -33.1049 13.2153 -1665.9765 -1631.0053 -335.9324 8.3325 -19.2348 -60.8093 0 -1638.1949179 5.869E-9 3.08E-5 -15.3519607,14.5954479,0.7565128,-15.1453361,-0.2442238,0.0185766 C01 [X(C13H8Cl2N4)] 0.4869026 0.4812342 0.236401 @ 0.000001179 0.000028004 -0.000003448 0.000052654 -0.000003122 0.000002743 -0.000051109 -0.000007578 -0.000005789 0.000029773 0.000011873 -0.000004034 0.000036518 -0.000006657 0.000001745 0.000016892 0.000006900 -0.000000392 0.000042232 -0.000033190 -0.000000435 0.000022776 -0.000041939 0.000000917 0.000013690 -0.000013983 0.000009201 0.000001361 0.000033708 0.000000942 -0.000037811 0.000013175 -0.000011534 -0.000018672 0.000014443 0.000028408 -0.000006551 0.000073702 -0.000012758 -0.000006360 0.000036740 -0.000010190 -0.000025818 -0.000006202 0.000005016 0.000008437 -0.000009964 -0.000004370 0.000055340 -0.000121810 0.000020248 0.000049145 -0.000046534 0.000017262 -0.000135090 0.000084236 -0.000020047 -0.000008059 -0.000009765 -0.000008484 -0.000003616 -0.000016133 -0.000000531 -0.000006130 0.000002135 0.000001825 -0.000007071 0.000005783 -0.000001358 -0.000003604 0.000000602 0.000001039 -0.000011951 0.000005286 -0.000002057 -0.000004677 0.000002555 0.000002283 -0.000003478 -0.000002265 -0.000006203 283.0718999999998 AuxInfo=1/0/N:14,18,13,16,15,12,9,19,17,11,8,10,7,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:27ClClN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3;s8;s4s7;s6s7;s4s8;s9;s9;s5s10;s5s11;s1s13;s14;s2s17s18;s12;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000276286 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H8Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.0718999999998 0 1 AuxInfo=1/0/N:14,18,13,16,15,12,9,19,17,11,8,10,7,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:27ClClN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3;s8;s4s7;s6s7;s4s8;s9;s9;s5s10;s5s11;s1s13;s14;s2s17s18;s12;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12941.inp" -scrdir="/scratch/" chk=000276286-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000042 0.047424 0.012039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.355036e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1473.7649741202 222 512 222 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.0718999999998 AuxInfo=1/0/N:14,18,13,16,15,12,9,19,17,11,8,10,7,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:27ClClN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3;s8;s4s7;s6s7;s4s8;s9;s9;s5s10;s5s11;s1s13;s14;s2s17s18;s12;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.293553 0.000000 5.343414 6.865374 0.000000 7.710372 8.351992 2.868041 0.000000 9.433567 11.052234 4.221604 3.694954 0.000000 6.516859 8.884091 2.784667 4.885690 3.736170 0.000000 6.661686 8.225925 1.377240 2.455108 2.844435 2.431395 0.000000 5.267735 6.133555 1.357257 2.460963 5.007841 4.141633 2.341030 0.000000 4.108308 4.648629 2.439989 3.811358 6.459811 5.035200 3.698986 1.485147 0.000000 7.753599 8.907099 2.466744 1.391587 2.430313 3.739050 1.443475 2.773576 4.258592 0.000000 7.186930 9.177461 2.437010 3.762401 2.465337 1.377155 1.446739 3.667203 4.876632 2.487196 0.000000 6.592423 7.023971 2.429042 1.342317 4.759848 5.005254 2.720058 1.449522 2.566281 2.329541 4.166012 0.000000 2.771762 4.119757 2.835884 4.955193 7.047907 4.852319 4.207512 2.505566 1.420336 5.114285 5.077886 3.829123 0.000000 4.627464 4.096200 3.740244 4.367701 7.494867 6.410724 4.877270 2.546945 1.421987 5.150528 6.155567 3.030956 2.442907 0.000000 9.070524 10.332060 3.747623 2.453388 1.352459 4.208793 2.473457 4.198904 5.684037 1.427034 2.831662 3.651082 6.492871 6.558075 0.000000 8.599054 10.536461 3.701730 4.172174 1.372675 2.472088 2.440192 4.780847 6.115239 2.780814 1.418044 4.940952 6.444902 7.313535 2.352871 0.000000 1.811173 2.816233 4.234311 6.223863 8.450185 6.092591 5.608499 3.801498 2.454353 6.489521 6.438900 5.007705 1.403441 2.816558 7.881065 7.822418 0.000000 4.121737 2.777125 4.889754 5.772332 8.830566 7.396289 6.130753 3.833271 2.459254 6.522732 7.322007 4.432733 2.818549 1.408259 7.939489 8.555780 2.440618 0.000000 2.814741 1.806129 5.093454 6.574436 9.258103 7.266760 6.442121 4.327526 2.842758 7.101081 7.449198 5.258420 2.443575 2.443428 8.525937 8.784356 1.413601 1.410514 0.000000 6.869230 6.789869 3.417513 2.069476 5.718705 6.076319 3.814416 2.216019 2.809549 3.309537 5.260280 1.094687 4.192310 2.737672 4.518826 6.001690 5.161476 4.075321 5.121314 0.000000 2.896230 4.987492 2.475719 5.035773 6.548789 3.962772 3.770492 2.693125 2.170387 4.899562 4.383925 4.116893 1.092632 3.430504 6.184691 5.784906 2.171387 3.911164 3.435902 4.708486 0.000000 5.720681 4.931035 4.116317 3.996476 7.414310 6.872875 5.036853 2.797543 2.195236 5.005820 6.412641 2.733657 3.444922 1.093578 6.344386 7.428952 3.909649 2.154324 3.422151 2.115899 4.348720 0.000000 9.933268 10.961436 4.645593 2.698839 2.104046 5.302509 3.467622 4.868935 6.334098 2.187506 3.925363 4.029293 7.280034 7.040025 1.093878 3.337118 8.640617 8.444361 9.163258 4.703420 7.076342 6.670459 0.000000 9.198712 11.346285 4.611529 5.267086 2.096283 2.752709 3.447982 5.778088 7.050129 3.876250 2.185593 6.023641 7.243720 8.296838 3.317649 1.096782 8.587113 9.495544 9.630110 7.090875 6.485492 8.465973 4.195954 0.000000 4.980358 2.885264 5.865436 6.413696 9.664027 8.433241 7.047621 4.722663 3.452900 7.301554 8.292784 5.095856 3.912064 2.178914 8.693349 9.480611 3.427711 1.093597 2.165765 4.541279 5.004688 2.484379 9.103776 10.449028 0.000000 5.509818 7.934245 2.387559 4.950312 4.527283 1.019443 2.580566 3.694474 4.338971 4.014352 2.062940 4.791882 3.970100 5.733794 4.770460 3.368050 5.146437 6.604862 6.364386 5.803959 3.034884 6.316281 5.851363 3.760209 7.664023 0.000000 7.134663 9.687519 3.799433 5.802381 4.094407 1.015631 3.368596 5.156594 6.012883 4.577402 2.096966 6.001097 5.728449 7.395568 4.823234 2.727980 6.900233 8.338164 8.129145 7.078497 4.777332 7.878851 5.899481 2.587136 9.385448 1.764794 0.000000 C13H8Cl2N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.0718999999998 AuxInfo=1/0/N:14,18,13,16,15,12,9,19,17,11,8,10,7,2,1,6,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2,19.2/rA:27ClClN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3;s8;s4s7;s6s7;s4s8;s9;s9;s5s10;s5s11;s1s13;s14;s2s17s18;s12;s13;s14;s15;s16;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7784668 0.1369421 0.1170344 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48626 LenC2= 8034 LenP2D= 25980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.06D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1637.98834195214 -1638.00228627294 -0.013944320801 -1638.14299738180 -0.140711108857 -1638.15204985727 -0.009052475472 -1638.19293508259 -0.040885225315 -1638.19447672202 -0.001541639433 -1638.19475058136 -0.000273859335 -1638.19481678537 -0.000066204017 -1638.19482937448 -0.000012589110 -1638.19491399503 -0.000084620546 -1638.19491387735 0.000000117677 -1638.19491413956 -0.000000262204 -1638.19491440956 -0.000000270003 -1638.19491445285 -0.000000043293 -1638.19491445592 -0.000000003068 -1638.19491445629 -0.000000000374 -1638.19491445631 -0.000000000012 -1638.19491445636 -0.000000000054 -1638.19491446 18 1.632244196442e+03 -6.803727105423e+03 2.059523020404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 402653184 MDV= 96115824 LenX= 96115824 LenY= 96066099 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920884. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.30D-14 1.19D-09 XBig12= 1.17D+03 2.07D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.30D-14 1.19D-09 XBig12= 2.34D+02 3.02D+00. 81 vectors produced by pass 2 Test12= 1.30D-14 1.19D-09 XBig12= 1.97D+00 1.97D-01. 81 vectors produced by pass 3 Test12= 1.30D-14 1.19D-09 XBig12= 3.69D-03 7.73D-03. 78 vectors produced by pass 4 Test12= 1.30D-14 1.19D-09 XBig12= 7.54D-07 9.97D-05. 19 vectors produced by pass 5 Test12= 1.30D-14 1.19D-09 XBig12= 1.15D-10 1.13D-06. 2 vectors produced by pass 6 Test12= 1.30D-14 1.19D-09 XBig12= 1.45D-14 9.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 423 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.554 13.483 211.578 2.033 -1.951 71.739 701.507 32.305 514.588 6.759 -10.895 110.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1921.900S 2018-03-19T10:27:23.000+01:00 -100.72542 -100.72278 -14.03919 -14.03565 -14.03232 -14.01088 -9.99677 -9.99567 -9.98377 -9.97847 -9.97118 -9.96785 -9.96437 -9.95498 -9.94698 -9.94413 -9.94263 -9.94123 -9.93574 -9.20432 -9.20169 -7.03043 -7.02783 -7.01637 -7.01558 -7.01366 -7.01302 -0.92872 -0.87817 -0.86675 -0.85067 -0.84541 -0.79543 -0.79019 -0.74613 -0.70598 -0.69628 -0.69438 -0.63738 -0.62552 -0.58757 -0.57361 -0.56790 -0.52437 -0.51129 -0.50372 -0.48910 -0.46196 -0.45062 -0.44949 -0.43838 -0.42107 -0.41838 -0.41459 -0.40910 -0.39119 -0.38903 -0.36815 -0.36107 -0.35452 -0.34905 -0.33898 -0.31550 -0.31410 -0.29642 -0.29363 -0.27773 -0.27323 -0.27186 -0.24980 -0.23550 -0.22386 -0.20782 -0.19649 -0.12731 -0.09496 -0.07175 -0.05702 -0.05454 -0.03029 0.00123 0.01149 0.04369 0.07361 0.07676 0.08898 0.10542 0.10688 0.11300 0.13123 0.14273 0.14678 0.15244 0.15513 0.18021 0.18644 0.19105 0.19912 0.20672 0.21060 0.22727 0.23220 0.23505 0.25349 0.25523 0.26140 0.27404 0.27823 0.28341 0.28637 0.29636 0.30026 0.30843 0.31814 0.32371 0.32808 0.33387 0.33594 0.34253 0.35098 0.35518 0.36365 0.36559 0.37525 0.37947 0.38316 0.39187 0.39511 0.39982 0.40766 0.41793 0.42261 0.43891 0.44747 0.45406 0.46284 0.47706 0.48394 0.48961 0.50662 0.51300 0.52361 0.53590 0.55735 0.56464 0.58443 0.59220 0.59891 0.60566 0.62687 0.63533 0.63616 0.64399 0.65576 0.66739 0.66935 0.68565 0.69988 0.70520 0.71548 0.71943 0.74445 0.75894 0.77610 0.80467 0.84094 0.84812 0.86646 0.88586 0.91225 0.92440 0.93022 0.95756 0.96095 0.96838 0.99262 0.99755 1.01107 1.06041 1.07681 1.10180 1.11165 1.13709 1.14271 1.17537 1.19700 1.22223 1.26331 1.27450 1.32663 1.40355 1.41150 1.45742 1.47935 1.52778 5.83852 5.84074 5.87469 5.88075 5.90329 5.94012 8.73970 8.89020 22.23826 22.33992 22.45565 22.53038 22.55655 22.57311 22.59499 22.60293 22.64024 22.66632 22.67853 22.69354 22.75527 31.47060 31.50088 31.52419 31.54208 217.63623 217.80331 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl N N N N C C C C C C C C C C C C C H H H H H H H H -0.008988 0.006124 -0.069335 0.018791 0.009184 -0.651563 0.047208 0.115188 0.368338 0.071816 0.301468 -0.425091 -0.336268 -0.356479 -0.423733 -0.455654 -0.082556 -0.214576 -0.106263 0.241250 0.287762 0.236596 0.268339 0.239836 0.262077 0.340574 0.315953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl N N N N C C C C C C C C C C C C C -0.008988 0.006124 -0.069335 0.018791 0.009184 0.004964 0.047208 0.115188 0.368338 0.071816 0.301468 -0.183840 -0.048506 -0.119883 -0.155394 -0.215818 -0.082556 0.047501 -0.106263 0.00000 -5.11429601e-01 4.50845488e-01 -2.44169061e-01 3.65553716e+02 1.34834780e+01 2.11577523e+02 2.03271746e+00 -1.95088119e+00 7.17392183e+01 -7.9188 -3.2519 -0.0028 -0.0025 -0.0018 1.6107 16.3997 39.2492 65.0537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3752 39.2456 65.0498 96.0700 145.7156 171.8983 178.4734 195.0006 202.5410 227.9794 260.4239 303.4761 346.7937 395.6289 411.8150 438.6059 439.6113 453.1381 459.4045 505.4139 519.8976 530.7661 552.6588 574.3286 593.4392 600.1530 603.2174 663.8165 685.0365 696.4121 722.5431 758.0458 795.4250 822.1504 846.7963 863.9357 887.9425 908.9858 911.8061 920.6333 954.7546 1000.4621 1006.6154 1061.9658 1108.0402 1118.3300 1140.9210 1157.4169 1225.0698 1241.7267 1271.8261 1291.5732 1310.2835 1341.0943 1359.9749 1362.4878 1388.7704 1400.3869 1433.8209 1460.3962 1471.8337 1507.3346 1547.7144 1559.6238 1563.0168 1595.0199 1612.8859 3123.1303 3138.0687 3158.3266 3159.1263 3176.4830 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